3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C19H17N5O3S — CID 70692922

IUPAC3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC1=NN(c2nc3sc(C(N)=O)c(C)c3c(=O)n2Cc2ccccc2)C(=O)C1
InChIInChI=1S/C19H17N5O3S/c1-10-8-13(25)24(22-10)19-21-17-14(11(2)15(28-17)16(20)26)18(27)23(19)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,20,26)
InChIKeyPDUMDTYTJSINLG-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.03
Rot. Bonds4

About 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 70692922) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID70692922
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC1=NN(c2nc3sc(C(N)=O)c(C)c3c(=O)n2Cc2ccccc2)C(=O)C1
InChIInChI=1S/C19H17N5O3S/c1-10-8-13(25)24(22-10)19-21-17-14(11(2)15(28-17)16(20)26)18(27)23(19)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,20,26)
InChIKeyPDUMDTYTJSINLG-UHFFFAOYSA-N
XLogP2.03
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
CID 71485591
5-[(6-carbamoyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895850
4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832590
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896510
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4640736
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2586603
N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2080880
3,5-dimethyl-4-oxo-2-piperazin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 39163578
ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 22330493
8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
CID 155811386
ethyl 3-[(3-chlorophenyl)methyl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195092

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 70692922) is 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CC1=NN(c2nc3sc(C(N)=O)c(C)c3c(=O)n2Cc2ccccc2)C(=O)C1.
What is the InChIKey of 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PDUMDTYTJSINLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-10-8-13(25)24(22-10)19-21-17-14(11(2)15(28-17)16(20)26)18(27)23(19)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,20,26).
What are the key properties of 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 70692922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).